Interpretation of 1D & 2D NMR Spectra

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About Course

Although a basic knowledge of chemical shifts and very simple interpretation of 1st-order spectra will be assumed, the general features of proton and carbon spectra will be reviewed with emphasis on the use of chemical shifts and coupling constants for the identification of unknown compounds. This will be followed by the use of proton decoupling procedures, magnetic non-equivalence, relaxation time measurements and NOE.

The second portion of the course will concentrate on the general features and interpretation of 2D homo- and heteronuclear J-delta and chemical shift correlation spectra.

At the end of the course, six final structure problems demonstrate lessons learned throughout the course using both 1D and 2D spectra.

The course corrects many widely held misconceptions that can lead to improper operation.

Course content

Welcome Start

Course Book and Homework Start

01-1: Table of Nuclear Spins Start

01-2: Nuclear Energy Levels Start

01-3: Macroscopic Magnetization Vector Start

01-4: NMR Frequency Table Start

01-5: Generation of NMR Signal Start

01-6: Coil Shapes Start

01-7: Shielding Start

01-8: Chemical Shift Anisotropy Start

02-1: Typical Proton Chemical Shifts Start

02-2: Proton Additivity Constants Start

02-3: Chemical Shifts for Methylene Groups Start

02-4: Additive Shielding Increments for Olefins Start

02-5: Substituent Chemical Shifts in Benzenes Start

02-6: Hydrogen Bonding Start

02-7: Solvent Effects on Chemical Shifts Start

02-8: ASTM Standard Practice for Referencing Start

03-1: Factors Start

03-2: Typical 13C - Chemical Shifts in Organic Compounds Start

03-3: Substituent Effects and Additivity Rules: Alkanes Start

03-4: Substituent Effects and Additivity Rules: Substituted Alkanes Start

03-5: Substituent Effects and Additivity Rules: Alkenes Start

03-6: Substituent Effects and Additivity Rules: Benzenes Start

03-7: Substituent Effects and Additivity Rules: Pyridines Start

03-8: Substituent Effects and Additivity Rules: Cyclohexanes Start

03-9: Proton and 13C Chemical Shifts of Some Unsaturated Cyclic Systems Start

Problem Solving: Question 1 Start

Problem Solving: Answer 1 Start

Problem Solving: Question 2 Start

Problem Solving: Answer 2 Start

04-01: Chloroform 1H Line Shape and Hump Test Start

04-02: Energy Level Diagram for a Coupled Two-Spin System Start

04-03: Energy Levels in an AX System Start

04-04: Definition, Signs and Simple Theory of Scalar Coupling Start

04-05: First-Order Rules and Pascal's Triangle Start

04-06: Splitting Triangle When I = 1 Start

04-07: Coupling with Two or More Different Nuclei Start

04-08: Weak Coupling Start

04-09: Strong Coupling Start

04-10: Deviation From First-Order Rules Start

04-11: 60, 90, and 220 MHZ 1H Spectra of n-butylvinylether in CDCl3 Start

04-12: Characteristic Proton-Proton Coupling Constants Start

04-13: Selected Values of Vicinal Coupling Constants in Olefinic & Aromatic Systems Start

04-14: Selected Values of Vicinal Coupling Constants across Saturated Bonds Start

04-15: The Effect of Substituents Start

04-16: Selected Examples of Geminal Coupling Constants Start

04-17: Selected Examples of Long-range HH Couplings Start

04-18: Couplings Through Four Saturated Bonds Start

04-19: Crotonaldehyde Spectrum at 300 MHz Start

04-20: Heteronuclear Coupling Constants Start

04-21: 2D Homonuclear J-Resolved Spectra Start

04-22: Methyl Region of the ID Proton Spectrum Start

04-23: 2D Homonuclear J-Resolved Spectrum of Coumarin Start

05-01: One-Bond Proton-Carbon Coupling Constants Start

05-02: Some Characteristic 1JCH Couplings Start

05-03: 2D Heteronuclear J-Resolved Spectra Start

05-04: Attached Proton Test - APT Start

05-05: DEPT Start

05-06: Two- and Three-Bond Proton-Carbon Coupling Constants Start

05-07: Carbon-Carbon Coupling Constants Start

05-08: Carbon-Heteronuclear Coupling Constants Start

05-09: Carbon-Phosphorus Coupling Constants Start

05-10: Structural Features and Carbon-Phosphorus Couplings Start

05-11: Proton-Coupling Start

06-01: Effects of Decoupling Power Start

06-02: Exchanging Nuclei Start

06-03: 60 MHz 1H Spectrum of Ethanol Start

06-04: Effect of Proton Decoupling on the 1H Spectrum of Crontonaldehyde Start

06-05: Decoupled Spectra of an Unsaturated Lactone Start

06-06: Decoupled Spectra of a Pyranoside Start

Homonuclear Correlations Start

06-07: COSY-90 Spectrum of Glutamic Acid Start

06-08: 11B COSY Start

06-09: COSY Spectrum of 9-Hydroxytricyclodecan-2, 5-dione Start

06-10: COSY for Long Range Coupling Start

06-11: H-Relayed H,H-COSY Spectrum of Glutamic Acid Start

06-12: Relayed Coherence Transfer Start

06-13: Double quantum Filtered COSY Start

06-14: t1 Noise Start

06-15: COSY Artifacts Start

06-16: An Example of lmproper Phase Cycling Start

06-17: About Homework Start

06-18: 2D INADEQUATE Start

06-19: Intentionally Folded INADEQUATE Spectra Start

06-20: Problem Solving Start

07-01: Selective Decoupling Start

07-02: Heteronuclear Chemical Shift Correlation: Coumarin in CDCl3 Start

07-03: Indirect Detected Heteronuclear Correlation Spectroscopy Start

07-04: Comparison of HMQC and HSQC spectra Start

07-05: Accidental Proton Shifts in HETCOR Start

07-06: Heteronuclear Correlation Via Long Range Coupling Start

08-01: Scalar vs Dipolar Coupling Start

08-02: Proton-Decoupled Carbon Spectrum Start

08-03: Pamoic Acid - Proton Spectrum Start

08-04: Pamoic Acid - NOE Difference Spectrum Start

09-01: AA 'XX' Spectrum Start

09-02: Analysis of an AA 'XX' System Start

09-03: Magnetic Equivalence Problems Start

09-04: Magnetic Equivalence Answers Start

09-05: Acetylene - 1,2 - 13C2 Proton Spectrum Start

09-06: Non-Equivalent AB Protons Start

09-07: Spectrum of Trimethylcitrate Start

09-08: Virtual Coupling Start

09-09: Example of Structure Determination Using NOE Difference Start

09-10: Example of Structure Determination Using NOE Difference (Cont'd) Start

10-01: Calculated AB Spectra Start

10-02: The 60 MHz 1H Spectrum of Abel's Ketone in CDCl3 Start

10-03: Crotonaldehyd Spectrum at 60 MHz Start

10-04: Calculated AB2 Spectra Start

10-05: The 60 MHz 1H Spectrum of 2,6-Dichlorophenol Start

10-06: Analysis of an ABX Spectrum Start

10-07: The 60 MHz 1H Spectrum of Malic Acid & the CH2CH Proton of a Substituted Cycloproprane Start

10-08: The Spectrum of Malic Acid at Different Field Strengths Start

10-09: Strong Coupling in 2D INADEQUATE Spectra Start

10-10: Strong Coupling Effects in 2D J,(delta) Spectra Start

10-11: Example Problem Start

11: Spectrum of an Optically Active Isomer; Effect of Chiral Shift Reagent on Pure R-Isomer; Spectrum of a Racemic Mixture; Effect of Chiral Shift Reagent on Racemic Mixture Start

12-01: Basic Relaxation Concepts Start

12-02: Longeitudinal Relaxation Time, T1 Start

12-03: Measurement of T1 Start

12-04: T1 Spectra Start

12-05: Relaxation Mechanisms Start

12-06: Dipole-Dipole and Spin Rotation Contributions Start

12-07: Contributions to Dipole-Dipole Relaxations: Number of Protons Start

12-08: Assignment Answers Start

12-09: Contributions to Dipole-Dipole Relaxations: Correlation Time Start

12-10: Contributions to Dipole-Dipole Relaxations: Dipole-Dipole Relaxation Time vs Correlation Time Start

12-11: Contributions to Dipole-Dipole Relaxations: Inversion Recovery 13C Spectrum of Cholestane Start

12-12: Electric Quadrupole Relaxation Start

12-13: Effect of Correlation Time on O-17 Spectra Start

12-14: Effect of Anisotropic Overall Motion Start

12-15: Some Characteristic 13C T1 Values Start

12-16: T1 Data for Aniline in different Solvents Start

12-17: Effect of Cr (III) and Cu (II) Start

13-01: Effect of NOE on Integration Start

13-02: Nuclear Overhauser Enhancement Start

13-03: Measuring the NOE Start

13-04: Coupled spectra With NOE Start

13-05: Pulse Sequence in Gated Decoupling Experiments Start

13-06: Incomplete NOEs Start

13-07: Measuring T1DD Start

13-08: Assignment of Quaternary Carbons in Benzonitrile Start

13-09: Integration of Carbon Spectra Start

14-01: Dependence of Maximum Homonuclear NOE on Correlation Time Start

14-02: Reduction of the Steady-State NOE with Distance Start

14-03: NOE in Three-Spin Systems Start

14-04: Dependence of NOE on Correlation Time and Mixing Time Start

14-05: NOESY and ROESY Peaks vs Correlation Time Start

Problem 1: Sulcatol Start

Answer 1 Start

Problem 2: C8H9NO2 Start

Problem 3: Structure Elucidation of an Unknown Hydrocarbon Start

Problem 4: Pamoic Acid - Make all carbon line assignments Start

Problem 5: Tripeptide - Make proton and carbon line assignments Start

Problem 6: C18H20O6 - Make proton and carbon line assignments Start

Course Homework Answers Start

Farewell Start

Daniel D Traficante
Emeritus Professor of NMR

Course Instructor

Dr. Traficante obtained his Ph.D. in 1962 from MIT in the field of synthetic organic chemistry. For 10 years he was Director of the NMR Lab at MIT, and then held the same position at Yale University. Serving as the Director of Chemical Instrumentation at the National Science Foundation (NSF),he pioneered multi-nuclear instrumentation. He has built probes, reassembled spectrometers, and developed new software programs to enhance the signal-to-noise ratio and the resolution of NMR spectra. He received a Letter of Commendation from the Chemistry Division when he left the NSF to return to teaching.

At NMR Concepts, his current research in the areas of structure determination, instrumentation and data processing provide him with knowledge and expertise that are applicable to a broad audience. His organic chemistry background, plus his expertise in electronics, gives his lectures a special depth and appreciation for the field. Dr. Traficante is known throughout the world as an outstanding educator.

Interpretation of 1D & 2D NMR Spectra

About Course

Daniel D Traficante

Emeritus Professor of NMR

Course Instructor